C17H22N3O18P2
APtclcactv03241713502D 0   0.00000     0.00000
 
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   10.9528    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8189   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -1.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -2.0443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9887   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -0.3123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7208   -2.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -4.1783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6849   -4.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5728    1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    2.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3558    0.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0858   -0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1796   -2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2218   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2218   -1.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879   -0.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879   -2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  2 40  2  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  CHG  3  27  -1  29  -1  38  -1
M  END
> <UNIQUE_SMILES>
CC(=O)NC1C(O)C(O)C(OC1O[P]([O-])(=O)O[P]([O-])(=O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C([O-])=O

> <USER_SUPPLIED_SMILES>
CC(NC3(C(OP(OP(OCC1(C(C(C(O1)N2(C=CC(NC2=O)=O))O)O))([O-])=O)([O-])=O)OC(C(C3O)O)C([O-])=O))=O

$$$$
